4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide

C14H14N2O4S — CID 86786065

IUPAC4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-9(13-3-2-6-21-13)8-15-14(18)10-4-5-12(17)11(7-10)16(19)20/h2-7,9,17H,8H2,1H3,(H,15,18)
InChIKeyQNIUBBSMFJQFKT-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.90
Rot. Bonds5

About 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide

4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide (PubChem CID 86786065) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide.

Molecular Properties

Compound Name4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide
PubChem CID86786065
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-9(13-3-2-6-21-13)8-15-14(18)10-4-5-12(17)11(7-10)16(19)20/h2-7,9,17H,8H2,1H3,(H,15,18)
InChIKeyQNIUBBSMFJQFKT-UHFFFAOYSA-N
XLogP2.90
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide?
The IUPAC name of 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide (CID 86786065) is 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide.
What is the SMILES notation for 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide?
The canonical SMILES for 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide is CC(CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide?
The InChIKey is QNIUBBSMFJQFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-9(13-3-2-6-21-13)8-15-14(18)10-4-5-12(17)11(7-10)16(19)20/h2-7,9,17H,8H2,1H3,(H,15,18).
What are the key properties of 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide?
4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide has a molecular weight of 306.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-N-(2-thiophen-2-ylpropyl)benzamide is sourced from PubChem (CID 86786065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).